4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate

C50H74Br3ClO9 — CID 164983512

IUPAC4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate
SMILESCC(C)COC(=O)C(C)(C)CCCl.Cc1cc(Br)c(C)cc1O.Cc1cc(OCCC(C)(C)C(=O)O)c(C)cc1Br.Cc1cc(OCCC(C)(C)C(=O)OCC(C)C)c(C)cc1Br
InChIInChI=1S/C18H27BrO3.C14H19BrO3.C10H19ClO2.C8H9BrO/c1-12(2)11-22-17(20)18(5,6)7-8-21-16-10-13(3)15(19)9-14(16)4;1-9-8-12(10(2)7-11(9)15)18-6-5-14(3,4)13(16)17;1-8(2)7-13-9(12)10(3,4)5-6-11;1-5-4-8(10)6(2)3-7(5)9/h9-10,12H,7-8,11H2,1-6H3;7-8H,5-6H2,1-4H3,(H,16,17);8H,5-7H2,1-4H3;3-4,10H,1-2H3
InChIKeyFVEUVKPUBMVWJQ-UHFFFAOYSA-N
MW1094.30 g/mol
LogP14.62
Rot. Bonds17

About 4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate

4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate (PubChem CID 164983512) has the molecular formula C50H74Br3ClO9 and a molecular weight of 1094.30 g/mol. Its IUPAC name is 4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate
PubChem CID164983512
Molecular FormulaC50H74Br3ClO9
Molecular Weight1094.30 g/mol
Exact Mass1090.26
IUPAC Name4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate
SMILESCC(C)COC(=O)C(C)(C)CCCl.Cc1cc(Br)c(C)cc1O.Cc1cc(OCCC(C)(C)C(=O)O)c(C)cc1Br.Cc1cc(OCCC(C)(C)C(=O)OCC(C)C)c(C)cc1Br
InChIInChI=1S/C18H27BrO3.C14H19BrO3.C10H19ClO2.C8H9BrO/c1-12(2)11-22-17(20)18(5,6)7-8-21-16-10-13(3)15(19)9-14(16)4;1-9-8-12(10(2)7-11(9)15)18-6-5-14(3,4)13(16)17;1-8(2)7-13-9(12)10(3,4)5-6-11;1-5-4-8(10)6(2)3-7(5)9/h9-10,12H,7-8,11H2,1-6H3;7-8H,5-6H2,1-4H3,(H,16,17);8H,5-7H2,1-4H3;3-4,10H,1-2H3
InChIKeyFVEUVKPUBMVWJQ-UHFFFAOYSA-N
XLogP14.62
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.30
LogP ≤ 514.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate?
The IUPAC name of 4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate (CID 164983512) is 4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate.
What is the SMILES notation for 4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate?
The canonical SMILES for 4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate is CC(C)COC(=O)C(C)(C)CCCl.Cc1cc(Br)c(C)cc1O.Cc1cc(OCCC(C)(C)C(=O)O)c(C)cc1Br.Cc1cc(OCCC(C)(C)C(=O)OCC(C)C)c(C)cc1Br.
What is the InChIKey of 4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate?
The InChIKey is FVEUVKPUBMVWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO3.C14H19BrO3.C10H19ClO2.C8H9BrO/c1-12(2)11-22-17(20)18(5,6)7-8-21-16-10-13(3)15(19)9-14(16)4;1-9-8-12(10(2)7-11(9)15)18-6-5-14(3,4)13(16)17;1-8(2)7-13-9(12)10(3,4)5-6-11;1-5-4-8(10)6(2)3-7(5)9/h9-10,12H,7-8,11H2,1-6H3;7-8H,5-6H2,1-4H3,(H,16,17);8H,5-7H2,1-4H3;3-4,10H,1-2H3.
What are the key properties of 4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate?
4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate has a molecular weight of 1094.30 g/mol, XLogP of 14.62, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethylphenol;4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoic acid;2-methylpropyl 4-(4-bromo-2,5-dimethylphenoxy)-2,2-dimethylbutanoate;2-methylpropyl 4-chloro-2,2-dimethylbutanoate is sourced from PubChem (CID 164983512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).